{"id":"https://openalex.org/W4408061526","doi":"https://doi.org/10.1186/s13321-025-00953-1","title":"Improving route development using convergent retrosynthesis planning","display_name":"Improving route development using convergent retrosynthesis planning","publication_year":2025,"publication_date":"2025-02-27","ids":{"openalex":"https://openalex.org/W4408061526","doi":"https://doi.org/10.1186/s13321-025-00953-1","pmid":"https://pubmed.ncbi.nlm.nih.gov/40016850"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-025-00953-1","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00953-1","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00953-1","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00953-1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5093930674","display_name":"Paula Torren-Peraire","orcid":"https://orcid.org/0000-0003-4390-4598"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Paula Torren-Peraire","raw_affiliation_strings":["In-Silico Discovery, Research & Development, Johnson & Johnson, Beerse, 2340, Belgium. ptorrenperaire@gmail.com","Institute of Structural Biology, Molecular Targets and Therapeutics Center, Helmholtz Munich - Deutsches Forschungszentrum F\u00fcr Gesundheit Und Umwelt (GmbH), Neuherberg, 86764, Germany. ptorrenperaire@gmail.com","In-Silico Discovery, Research & Development, Johnson & Johnson, Beerse, 2340, Belgium"],"affiliations":[{"raw_affiliation_string":"In-Silico Discovery, Research & Development, Johnson & Johnson, Beerse, 2340, Belgium. ptorrenperaire@gmail.com","institution_ids":[]},{"raw_affiliation_string":"Institute of Structural Biology, Molecular Targets and Therapeutics Center, Helmholtz Munich - Deutsches Forschungszentrum F\u00fcr Gesundheit Und Umwelt (GmbH), Neuherberg, 86764, Germany. ptorrenperaire@gmail.com","institution_ids":[]},{"raw_affiliation_string":"In-Silico Discovery, Research & Development, Johnson & Johnson, Beerse, 2340, Belgium","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054176111","display_name":"Jonas Verhoeven","orcid":"https://orcid.org/0000-0002-4125-8759"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jonas Verhoeven","raw_affiliation_strings":["In-Silico Discovery, Research & Development, Johnson & Johnson, Beerse, 2340, Belgium"],"affiliations":[{"raw_affiliation_string":"In-Silico Discovery, Research & Development, Johnson & Johnson, Beerse, 2340, Belgium","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5003314826","display_name":"Dorota Herman","orcid":"https://orcid.org/0000-0001-7836-8989"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Dorota Herman","raw_affiliation_strings":["In-Silico Discovery, Research & Development, Johnson & Johnson, Beerse, 2340, Belgium"],"affiliations":[{"raw_affiliation_string":"In-Silico Discovery, Research & Development, Johnson & Johnson, Beerse, 2340, Belgium","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019296124","display_name":"Hugo Ceulemans","orcid":"https://orcid.org/0000-0002-7059-4399"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Hugo Ceulemans","raw_affiliation_strings":["In-Silico Discovery, Research & Development, Johnson & Johnson, Beerse, 2340, Belgium"],"affiliations":[{"raw_affiliation_string":"In-Silico Discovery, Research & Development, Johnson & Johnson, Beerse, 2340, Belgium","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067679577","display_name":"Igor V. Tetko","orcid":"https://orcid.org/0000-0002-6855-0012"},"institutions":[{"id":"https://openalex.org/I4210149356","display_name":"Target (Germany)","ror":"https://ror.org/04kmxp840","country_code":"DE","type":"company","lineage":["https://openalex.org/I1320354487","https://openalex.org/I4210149356"]},{"id":"https://openalex.org/I3018134672","display_name":"Helmholtz Zentrum M\u00fcnchen","ror":"https://ror.org/00cfam450","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I3018134672"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Igor V. Tetko","raw_affiliation_strings":["Institute of Structural Biology, Molecular Targets and Therapeutics Center, Helmholtz Munich - Deutsches Forschungszentrum F\u00fcr Gesundheit Und Umwelt (GmbH), Neuherberg, 86764, Germany"],"affiliations":[{"raw_affiliation_string":"Institute of Structural Biology, Molecular Targets and Therapeutics Center, Helmholtz Munich - Deutsches Forschungszentrum F\u00fcr Gesundheit Und Umwelt (GmbH), Neuherberg, 86764, Germany","institution_ids":["https://openalex.org/I3018134672","https://openalex.org/I4210149356"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5081681147","display_name":"J\u00f6rg K. Wegner","orcid":"https://orcid.org/0000-0002-1852-9434"},"institutions":[{"id":"https://openalex.org/I1330063522","display_name":"Johnson & Johnson (United States)","ror":"https://ror.org/03qd7mz70","country_code":"US","type":"company","lineage":["https://openalex.org/I1330063522"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"J\u00f6rg K. Wegner","raw_affiliation_strings":["In-Silico Discovery, Research & Development, Johnson & Johnson, Cambridge, 02142, US"],"affiliations":[{"raw_affiliation_string":"In-Silico Discovery, Research & Development, Johnson & Johnson, Cambridge, 02142, US","institution_ids":["https://openalex.org/I1330063522"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5093930674"],"corresponding_institution_ids":[],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":7.2865,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.96827629,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":97,"max":98},"biblio":{"volume":"17","issue":"1","first_page":"26","last_page":"26"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994000196456909,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994000196456909,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9904999732971191,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/retrosynthetic-analysis","display_name":"Retrosynthetic analysis","score":0.9696389436721802},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6984672546386719},{"id":"https://openalex.org/keywords/leverage","display_name":"Leverage (statistics)","score":0.6167888641357422},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.41687384247779846},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3589808940887451},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.2999277710914612},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.14210659265518188},{"id":"https://openalex.org/keywords/total-synthesis","display_name":"Total synthesis","score":0.1347944736480713}],"concepts":[{"id":"https://openalex.org/C42437451","wikidata":"https://www.wikidata.org/wiki/Q902227","display_name":"Retrosynthetic analysis","level":3,"score":0.9696389436721802},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6984672546386719},{"id":"https://openalex.org/C153083717","wikidata":"https://www.wikidata.org/wiki/Q6535263","display_name":"Leverage (statistics)","level":2,"score":0.6167888641357422},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.41687384247779846},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3589808940887451},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.2999277710914612},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.14210659265518188},{"id":"https://openalex.org/C35753019","wikidata":"https://www.wikidata.org/wiki/Q644785","display_name":"Total synthesis","level":2,"score":0.1347944736480713},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.1186/s13321-025-00953-1","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00953-1","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00953-1","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:40016850","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40016850","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of cheminformatics","raw_type":null},{"id":"pmh:oai:doaj.org/article:e38c38c73b9541c093e01e6aac70467b","is_oa":true,"landing_page_url":"https://doaj.org/article/e38c38c73b9541c093e01e6aac70467b","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 17, Iss 1, Pp 1-15 (2025)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:11869726","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11869726","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"},{"id":"pmh:oai:push-zb.helmholtz-munich.de:72632","is_oa":false,"landing_page_url":"https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=72632","pdf_url":null,"source":{"id":"https://openalex.org/S7407055352","display_name":"PuSH - Publication Server of Helmholtz Zentrum M\u00fcnchen","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"In:. Springer International Publishing Ag, 2025. 165-166 (Lect. Notes Comput. Sc. ; 14894)","raw_type":"info:eu-repo/semantics/conferenceObject"}],"best_oa_location":{"id":"doi:10.1186/s13321-025-00953-1","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00953-1","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00953-1","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G5178217691","display_name":null,"funder_award_id":"956832","funder_id":"https://openalex.org/F4320332999","funder_display_name":"Horizon 2020 Framework Programme"}],"funders":[{"id":"https://openalex.org/F4320332999","display_name":"Horizon 2020 Framework Programme","ror":"https://ror.org/00k4n6c32"}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4408061526.pdf"},"referenced_works_count":31,"referenced_works":["https://openalex.org/W29374554","https://openalex.org/W2064000318","https://openalex.org/W2153312323","https://openalex.org/W2324964582","https://openalex.org/W2325811289","https://openalex.org/W2747592475","https://openalex.org/W2809247499","https://openalex.org/W2891735219","https://openalex.org/W2947835681","https://openalex.org/W2967987443","https://openalex.org/W2968071222","https://openalex.org/W2997352963","https://openalex.org/W3009202547","https://openalex.org/W3010145447","https://openalex.org/W3035505522","https://openalex.org/W3088265803","https://openalex.org/W3094771832","https://openalex.org/W3109834551","https://openalex.org/W3115171827","https://openalex.org/W3189262114","https://openalex.org/W4220933119","https://openalex.org/W4226159083","https://openalex.org/W4229040393","https://openalex.org/W4283449818","https://openalex.org/W4283836015","https://openalex.org/W4285193863","https://openalex.org/W4320036219","https://openalex.org/W4362507415","https://openalex.org/W4391826941","https://openalex.org/W4398255643","https://openalex.org/W4399746175"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W1443743067","https://openalex.org/W4385784498","https://openalex.org/W4385842036","https://openalex.org/W4288371066","https://openalex.org/W4285670373","https://openalex.org/W2910734083","https://openalex.org/W3101473090"],"abstract_inverted_index":{"Retrosynthesis":[0],"consists":[1],"of":[2,15,32,60,93,154,165,171,210,245,255,290],"recursively":[3],"breaking":[4],"down":[5],"a":[6,11,29,54,58,97,105,116,178,239,263],"target":[7,94,140],"molecule":[8],"to":[9,49,57,68,90,134,182,237,280],"produce":[10,50],"synthesis":[12,24,34,147,185,217],"route":[13,241],"composed":[14],"readily":[16],"accessible":[17],"building":[18,62],"blocks.":[19],"In":[20],"recent":[21],"years,":[22],"computer-aided":[23],"planning":[25,180,218],"methods":[26,39,45,76],"have":[27],"allowed":[28],"greater":[30],"exploration":[31],"potential":[33,70],"routes,":[35,186,234],"combining":[36],"state-of-the-art":[37,197],"machine-learning":[38],"with":[40,138],"chemical":[41],"knowledge.":[42],"However,":[43],"these":[44],"are":[46,65,157],"generally":[47,230],"developed":[48],"individual":[51,252,283],"routes":[52,137,224,248],"from":[53],"singular":[55],"product":[56],"set":[59],"proposed":[61],"blocks":[63],"and":[64,130,192,207,225,249],"not":[66,78],"designed":[67],"leverage":[69],"shared":[71,106],"paths":[72],"between":[73],"targets.":[74],"These":[75],"do":[77],"necessarily":[79],"encompass":[80],"real-world":[81],"use":[82,289],"cases":[83],"in":[84,96,159,168],"medicinal":[85],"chemistry,":[86],"where":[87],"one":[88],"seeks":[89],"synthesize":[91,269],"sets":[92],"compounds":[95,273],"library":[98],"mode,":[99],"looking":[100],"for":[101,242,275],"maximal":[102],"convergence":[103],"into":[104],"retrosynthetic":[107,211],"path":[108],"going":[109],"via":[110],"advanced":[111],"key":[112],"intermediate":[113],"compounds.":[114],"Using":[115],"graph-based":[117],"processing":[118],"pipeline,":[119],"we":[120,267],"explore":[121],"Johnson":[122,124],"&":[123],"Electronic":[125],"Laboratory":[126],"Notebooks":[127],"(J&J":[128],"ELN)":[129],"publicly":[131],"available":[132],"datasets":[133],"identify":[135,238],"complex":[136],"multiple":[139,190],"molecules":[141],"sharing":[142],"common":[143,291],"intermediates,":[144],"producing":[145],"convergent":[146,160,184,223,240,264],"routes.":[148],"We":[149,213,258],"find":[150,259],"that":[151,227,260],"over":[152,163,243,256],"70%":[153],"all":[155,166],"reactions":[156],"involved":[158],"synthesis,":[161],"covering":[162],"80%":[164,244],"projects":[167],"the":[169,204,215,221,246],"case":[170],"J&J":[172,276],"ELN":[173,277],"data.":[174],"Scientific":[175],"contributionWe":[176],"introduce":[177],"novel":[179],"approach":[181,219],"develop":[183],"which":[187],"can":[188,268],"search":[189,265],"products":[191],"intermediates":[193],"simultaneously":[194,274],"guided":[195],"by":[196,261],"machine":[198],"learning":[199],"single-step":[200],"retrosynthesis":[201],"models,":[202],"enhancing":[203],"overall":[205],"efficiency":[206],"practical":[208],"applicability":[209],"planning.":[212],"evaluate":[214],"multi-step":[216],"using":[220,262,281],"extracted":[222],"observe":[226],"solvability":[228,254],"is":[229],"high":[231],"across":[232],"those":[233],"being":[235],"able":[236],"test":[247],"showing":[250],"an":[251,282,287],"compound":[253],"90%.":[257],"approach,":[266],"almost":[270],"30%":[271],"more":[272],"as":[278],"compared":[279],"search,":[284],"while":[285],"providing":[286],"increased":[288],"intermediates.":[292]},"counts_by_year":[{"year":2025,"cited_by_count":5}],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}
